(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C16H21NO2 — CID 10777688

IUPAC(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCC[C@@]12CCCC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C16H21NO2/c1-2-10-16-11-6-9-15(18)17(16)14(12-19-16)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-,16-/m1/s1
InChIKeyAUKFUODDCUOCFJ-GDBMZVCRSA-N
MW259.35 g/mol
LogP3.27
Rot. Bonds3

About (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 10777688) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID10777688
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCC[C@@]12CCCC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C16H21NO2/c1-2-10-16-11-6-9-15(18)17(16)14(12-19-16)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-,16-/m1/s1
InChIKeyAUKFUODDCUOCFJ-GDBMZVCRSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 10777688) is (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CCC[C@@]12CCCC(=O)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is AUKFUODDCUOCFJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-10-16-11-6-9-15(18)17(16)14(12-19-16)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 259.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 10777688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).